Molecule

ID:73058

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂S
Molecular Mass
220.33384
Exact Mass
220.10341952
Charge
0
InChI
InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChIKey
BPICBUSOMSTKRF-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1NC1=NCCCS1)C
Isomeric Smiles
c1ccc(c(c1C)NC1=NCCCS1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.67
LogD (pH = 5.5)
1.23
Log P
3.63
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.54
Polar Surface Area
24.39
Polarizability
24.77
Molar Refractivity
68.82
LOG S
-3.57
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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